REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3b6j_1_A DATA FIRST_RESID 2 DATA SEQUENCE AKVLVLYYSM YGHIETMARA VAEGASKVDG AEVVVKRVPE TMPPQLFEKA DATA SEQUENCE GGKTQTAPVA TPQELADYDA IIFGTPTRFG NMSGQMRTFL DQTGGLWASG DATA SEQUENCE ALYGKLASVF SSTGTGGGQE QTITSTWTTL AHHGMVIVPI GYAAQELFDV DATA SEQUENCE SQVRGGTPYG ATTIAGGDGS RQPSQEELSI ARYQGEYVAG LAVKLNG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.594 177.584 0.017 0.000 1.274 2 A CA 0.000 52.038 52.037 0.001 0.000 0.836 2 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 3 K N 1.177 121.597 120.400 0.033 0.000 2.213 3 K HA 0.613 4.934 4.320 0.001 0.000 0.270 3 K C -0.919 175.806 176.600 0.210 0.000 1.002 3 K CA -0.618 55.728 56.287 0.099 0.000 0.868 3 K CB 2.142 34.646 32.500 0.006 0.000 1.093 3 K HN 0.381 nan 8.250 nan 0.000 0.454 4 V N 4.619 124.645 119.914 0.188 0.000 2.378 4 V HA 0.233 4.353 4.120 0.001 0.000 0.288 4 V C -0.742 175.332 176.094 -0.034 0.000 1.016 4 V CA -0.962 61.385 62.300 0.077 0.000 0.840 4 V CB 1.210 33.036 31.823 0.005 0.000 0.994 4 V HN 0.553 nan 8.190 nan 0.000 0.431 5 L N 6.838 127.874 121.223 -0.313 0.000 2.275 5 L HA 0.605 4.945 4.340 0.001 0.000 0.288 5 L C -0.274 176.398 176.870 -0.331 0.000 1.046 5 L CA 0.198 54.672 54.840 -0.610 0.000 0.805 5 L CB 1.633 42.955 42.059 -1.228 0.000 1.193 5 L HN 0.438 nan 8.230 nan 0.000 0.426 6 V N 6.751 126.547 119.914 -0.197 0.000 2.318 6 V HA 0.339 4.459 4.120 0.001 0.000 0.271 6 V C -0.308 175.765 176.094 -0.035 0.000 1.030 6 V CA -0.488 61.781 62.300 -0.052 0.000 0.844 6 V CB 1.038 32.879 31.823 0.031 0.000 1.015 6 V HN 0.623 nan 8.190 nan 0.000 0.460 7 L N 8.168 129.316 121.223 -0.125 0.000 2.287 7 L HA 0.700 5.040 4.340 0.001 0.000 0.287 7 L C -0.707 176.137 176.870 -0.043 0.000 1.022 7 L CA -0.163 54.565 54.840 -0.187 0.000 0.814 7 L CB 0.994 42.825 42.059 -0.380 0.000 1.217 7 L HN 0.659 nan 8.230 nan 0.000 0.420 8 Y N 3.661 123.883 120.300 -0.131 0.000 2.609 8 Y HA 0.669 5.220 4.550 0.002 0.000 0.342 8 Y C -1.951 173.916 175.900 -0.053 0.000 1.058 8 Y CA -1.511 56.532 58.100 -0.095 0.000 1.055 8 Y CB 1.138 39.579 38.460 -0.032 0.000 1.292 8 Y HN 0.580 nan 8.280 nan 0.000 0.476 9 Y N 1.324 121.582 120.300 -0.070 0.000 2.409 9 Y HA 0.710 5.260 4.550 0.001 0.000 0.343 9 Y C -1.021 174.994 175.900 0.190 0.000 0.973 9 Y CA -0.841 57.208 58.100 -0.086 0.000 1.064 9 Y CB 2.103 40.507 38.460 -0.093 0.000 1.207 9 Y HN 0.867 nan 8.280 nan 0.000 0.452 10 S N 5.982 121.121 115.700 -0.934 0.000 2.572 10 S HA 0.362 4.833 4.470 0.001 0.000 0.274 10 S C -0.014 174.115 174.600 -0.785 0.000 1.150 10 S CA -0.691 57.185 58.200 -0.539 0.000 0.944 10 S CB 1.391 64.589 63.200 -0.004 0.000 1.071 10 S HN 1.002 nan 8.310 nan 0.000 0.479 11 M N 4.076 123.422 119.600 -0.423 0.000 2.412 11 M HA 0.364 4.844 4.480 0.001 0.000 0.263 11 M C 0.036 176.085 176.300 -0.418 0.000 1.122 11 M CA 1.534 56.648 55.300 -0.310 0.000 1.179 11 M CB 0.122 32.474 32.600 -0.414 0.000 1.335 11 M HN 0.819 nan 8.290 nan 0.000 0.465 12 Y N -0.771 119.556 120.300 0.045 0.000 2.531 12 Y HA 0.470 5.022 4.550 0.002 0.000 0.249 12 Y C 1.280 177.142 175.900 -0.064 0.000 1.168 12 Y CA 0.084 58.192 58.100 0.014 0.000 1.226 12 Y CB 0.766 39.281 38.460 0.092 0.000 1.177 12 Y HN 0.469 nan 8.280 nan 0.000 0.527 13 G N -0.497 108.330 108.800 0.045 0.000 2.195 13 G HA2 -0.337 3.623 3.960 0.001 0.000 0.224 13 G HA3 -0.337 3.623 3.960 0.001 0.000 0.224 13 G C 0.613 175.435 174.900 -0.130 0.000 0.990 13 G CA 0.513 45.571 45.100 -0.071 0.000 0.639 13 G HN 0.517 nan 8.290 nan 0.000 0.514 14 H N 0.354 119.442 119.070 0.031 0.000 2.293 14 H HA 0.147 4.702 4.556 -0.000 0.000 0.300 14 H C 2.694 178.029 175.328 0.012 0.000 1.082 14 H CA 1.596 57.658 56.048 0.022 0.000 1.308 14 H CB -0.072 29.716 29.762 0.044 0.000 1.375 14 H HN 0.378 nan 8.280 nan 0.000 0.495 15 I N 0.907 121.563 120.570 0.143 0.000 2.315 15 I HA -0.193 3.977 4.170 0.001 0.000 0.248 15 I C 2.389 178.446 176.117 -0.099 0.000 1.117 15 I CA 1.210 62.575 61.300 0.109 0.000 1.404 15 I CB -0.843 37.219 38.000 0.103 0.000 1.071 15 I HN 0.459 nan 8.210 nan 0.000 0.419 16 E N 0.838 120.884 120.200 -0.256 0.000 2.058 16 E HA -0.232 4.118 4.350 0.001 0.000 0.194 16 E C 2.005 178.415 176.600 -0.316 0.000 0.997 16 E CA 2.262 58.343 56.400 -0.531 0.000 0.801 16 E CB 0.103 29.627 29.700 -0.294 0.000 0.746 16 E HN 0.377 nan 8.360 nan 0.000 0.450 17 T N 1.292 115.747 114.554 -0.165 0.000 2.720 17 T HA -0.173 4.178 4.350 0.001 0.000 0.268 17 T C 1.845 176.477 174.700 -0.113 0.000 1.037 17 T CA 1.588 63.617 62.100 -0.118 0.000 1.144 17 T CB -0.104 68.715 68.868 -0.081 0.000 0.864 17 T HN 0.202 nan 8.240 nan 0.000 0.444 18 M N 1.031 120.593 119.600 -0.063 0.000 2.159 18 M HA 0.022 4.502 4.480 0.001 0.000 0.263 18 M C 2.837 178.971 176.300 -0.277 0.000 1.063 18 M CA 1.317 56.559 55.300 -0.097 0.000 1.110 18 M CB -1.366 31.299 32.600 0.108 0.000 1.374 18 M HN 0.328 nan 8.290 nan 0.000 0.411 19 A N 0.538 123.260 122.820 -0.163 0.000 1.902 19 A HA -0.163 4.158 4.320 0.001 0.000 0.217 19 A C 2.271 179.726 177.584 -0.216 0.000 1.181 19 A CA 1.289 53.222 52.037 -0.174 0.000 0.623 19 A CB -0.464 18.370 19.000 -0.278 0.000 0.818 19 A HN 0.367 nan 8.150 nan 0.000 0.443 20 R N -0.221 120.157 120.500 -0.204 0.000 2.081 20 R HA -0.095 4.245 4.340 0.001 0.000 0.235 20 R C 2.416 178.632 176.300 -0.138 0.000 1.131 20 R CA 1.450 57.463 56.100 -0.145 0.000 0.960 20 R CB -1.225 29.001 30.300 -0.123 0.000 0.856 20 R HN 0.526 nan 8.270 nan 0.000 0.436 21 A N 1.002 123.727 122.820 -0.159 0.000 1.902 21 A HA -0.105 4.216 4.320 0.001 0.000 0.217 21 A C 2.549 180.028 177.584 -0.175 0.000 1.181 21 A CA 1.586 53.537 52.037 -0.144 0.000 0.623 21 A CB -0.606 18.314 19.000 -0.133 0.000 0.818 21 A HN 0.099 nan 8.150 nan 0.000 0.443 22 V N -0.059 119.687 119.914 -0.281 0.000 2.287 22 V HA -0.283 3.838 4.120 0.001 0.000 0.248 22 V C 3.075 179.067 176.094 -0.171 0.000 1.053 22 V CA 2.046 64.170 62.300 -0.293 0.000 1.027 22 V CB -1.348 30.157 31.823 -0.531 0.000 0.646 22 V HN 0.626 nan 8.190 nan 0.000 0.447 23 A N -0.549 122.186 122.820 -0.142 0.000 1.908 23 A HA -0.291 4.030 4.320 0.001 0.000 0.218 23 A C 2.177 179.719 177.584 -0.069 0.000 1.181 23 A CA 2.139 54.124 52.037 -0.086 0.000 0.627 23 A CB -0.554 18.407 19.000 -0.065 0.000 0.818 23 A HN 0.629 nan 8.150 nan 0.000 0.445 24 E N -0.862 119.295 120.200 -0.073 0.000 2.058 24 E HA -0.142 4.208 4.350 0.001 0.000 0.194 24 E C 2.186 178.756 176.600 -0.049 0.000 0.997 24 E CA 0.962 57.330 56.400 -0.054 0.000 0.801 24 E CB -0.422 29.245 29.700 -0.054 0.000 0.746 24 E HN 0.611 nan 8.360 nan 0.000 0.450 25 G N 0.833 109.596 108.800 -0.062 0.000 2.446 25 G HA2 -0.293 3.668 3.960 0.001 0.000 0.217 25 G HA3 -0.293 3.668 3.960 0.001 0.000 0.217 25 G C 1.656 176.522 174.900 -0.057 0.000 1.168 25 G CA 0.967 46.034 45.100 -0.055 0.000 0.771 25 G HN 0.371 nan 8.290 nan 0.000 0.551 26 A N 1.092 123.872 122.820 -0.066 0.000 1.930 26 A HA 0.005 4.326 4.320 0.001 0.000 0.217 26 A C 2.678 180.240 177.584 -0.038 0.000 1.175 26 A CA 2.400 54.403 52.037 -0.058 0.000 0.627 26 A CB -0.658 18.306 19.000 -0.059 0.000 0.815 26 A HN 0.811 nan 8.150 nan 0.000 0.443 27 S N -0.394 115.286 115.700 -0.033 0.000 2.515 27 S HA -0.054 4.416 4.470 0.001 0.000 0.231 27 S C 1.511 176.101 174.600 -0.016 0.000 0.987 27 S CA 1.165 59.352 58.200 -0.021 0.000 0.936 27 S CB -0.323 62.866 63.200 -0.019 0.000 0.766 27 S HN 0.583 nan 8.310 nan 0.000 0.528 28 K N 0.660 121.049 120.400 -0.019 0.000 2.439 28 K HA 0.164 4.484 4.320 0.001 0.000 0.197 28 K C -0.254 176.341 176.600 -0.008 0.000 1.041 28 K CA 0.199 56.480 56.287 -0.011 0.000 0.970 28 K CB 0.053 32.548 32.500 -0.008 0.000 0.773 28 K HN 0.263 nan 8.250 nan 0.000 0.479 29 V N 2.440 122.346 119.914 -0.013 0.000 2.406 29 V HA 0.012 4.133 4.120 0.001 0.000 0.272 29 V C -0.271 175.819 176.094 -0.007 0.000 1.043 29 V CA -0.872 61.422 62.300 -0.011 0.000 0.915 29 V CB 1.118 32.928 31.823 -0.021 0.000 0.988 29 V HN 0.132 nan 8.190 nan 0.000 0.466 30 D N 4.070 124.468 120.400 -0.003 0.000 2.401 30 D HA 0.423 5.064 4.640 0.001 0.000 0.254 30 D C 1.047 177.345 176.300 -0.003 0.000 1.192 30 D CA 1.704 55.703 54.000 -0.002 0.000 0.885 30 D CB 0.695 41.496 40.800 0.001 0.000 1.147 30 D HN 0.875 nan 8.370 nan 0.000 0.478 31 G N 2.328 111.126 108.800 -0.003 0.000 2.201 31 G HA2 -0.054 3.906 3.960 0.001 0.000 0.212 31 G HA3 -0.054 3.906 3.960 0.001 0.000 0.212 31 G C 0.221 175.119 174.900 -0.003 0.000 0.994 31 G CA 0.016 45.114 45.100 -0.004 0.000 0.644 31 G HN 0.915 nan 8.290 nan 0.000 0.508 32 A N 0.671 123.489 122.820 -0.004 0.000 2.276 32 A HA 0.710 5.031 4.320 0.001 0.000 0.316 32 A C 0.031 177.619 177.584 0.007 0.000 1.229 32 A CA -0.306 51.731 52.037 -0.001 0.000 0.851 32 A CB 0.497 19.492 19.000 -0.009 0.000 1.165 32 A HN 0.416 nan 8.150 nan 0.000 0.513 33 E N 1.857 122.068 120.200 0.020 0.000 2.134 33 E HA 0.469 4.820 4.350 0.001 0.000 0.278 33 E C -1.063 175.571 176.600 0.056 0.000 0.959 33 E CA -0.631 55.788 56.400 0.032 0.000 0.783 33 E CB 1.834 31.552 29.700 0.029 0.000 1.095 33 E HN 0.321 nan 8.360 nan 0.000 0.399 34 V N 3.601 123.539 119.914 0.041 0.000 2.459 34 V HA 0.399 4.519 4.120 0.001 0.000 0.295 34 V C -0.206 175.912 176.094 0.039 0.000 1.029 34 V CA -0.803 61.516 62.300 0.032 0.000 0.874 34 V CB 1.792 33.613 31.823 -0.002 0.000 0.985 34 V HN 0.443 nan 8.190 nan 0.000 0.438 35 V N 4.666 124.597 119.914 0.028 0.000 2.789 35 V HA 0.565 4.686 4.120 0.001 0.000 0.311 35 V C -0.608 175.460 176.094 -0.043 0.000 1.073 35 V CA -0.641 61.671 62.300 0.019 0.000 0.921 35 V CB 2.443 34.323 31.823 0.096 0.000 1.009 35 V HN 0.596 nan 8.190 nan 0.000 0.426 36 V N 4.552 124.463 119.914 -0.005 0.000 2.448 36 V HA 0.608 4.728 4.120 0.001 0.000 0.295 36 V C -0.208 175.909 176.094 0.038 0.000 1.025 36 V CA -0.704 61.615 62.300 0.031 0.000 0.859 36 V CB 1.641 33.504 31.823 0.066 0.000 0.988 36 V HN 0.882 nan 8.190 nan 0.000 0.431 37 K N 3.894 124.292 120.400 -0.004 0.000 2.482 37 K HA 0.682 5.003 4.320 0.001 0.000 0.257 37 K C -0.889 175.525 176.600 -0.311 0.000 0.969 37 K CA -1.076 55.151 56.287 -0.100 0.000 0.842 37 K CB 3.326 35.745 32.500 -0.135 0.000 1.359 37 K HN 0.788 nan 8.250 nan 0.000 0.441 38 R N -0.595 119.615 120.500 -0.484 0.000 2.720 38 R HA 0.560 4.900 4.340 0.001 0.000 0.272 38 R C 0.025 175.998 176.300 -0.544 0.000 0.991 38 R CA -0.883 54.722 56.100 -0.825 0.000 1.010 38 R CB 0.837 30.617 30.300 -0.866 0.000 1.141 38 R HN 0.370 nan 8.270 nan 0.000 0.494 39 V N -1.656 117.940 119.914 -0.529 0.000 2.953 39 V HA 0.438 4.559 4.120 0.001 0.000 0.304 39 V C -2.267 173.694 176.094 -0.221 0.000 1.073 39 V CA -2.421 59.572 62.300 -0.512 0.000 1.064 39 V CB 0.354 31.830 31.823 -0.578 0.000 1.047 39 V HN 0.693 nan 8.190 nan 0.000 0.478 40 P HA 0.182 nan 4.420 nan 0.000 0.268 40 P C -0.491 176.765 177.300 -0.073 0.000 1.208 40 P CA 0.085 63.144 63.100 -0.068 0.000 0.777 40 P CB 0.343 32.043 31.700 -0.001 0.000 0.875 41 E N 0.847 120.985 120.200 -0.104 0.000 2.373 41 E HA 0.099 4.449 4.350 0.001 0.000 0.267 41 E C 0.722 177.255 176.600 -0.112 0.000 1.032 41 E CA 0.283 56.606 56.400 -0.129 0.000 0.889 41 E CB 0.228 29.744 29.700 -0.306 0.000 0.984 41 E HN 0.501 nan 8.360 nan 0.000 0.425 42 T N 0.769 115.255 114.554 -0.113 0.000 2.990 42 T HA 0.231 4.581 4.350 0.001 0.000 0.249 42 T C 1.067 175.742 174.700 -0.042 0.000 1.039 42 T CA -0.215 61.840 62.100 -0.076 0.000 1.036 42 T CB -0.022 68.793 68.868 -0.088 0.000 0.994 42 T HN 0.383 nan 8.240 nan 0.000 0.489 43 M N 2.459 122.047 119.600 -0.019 0.000 2.250 43 M HA 0.260 4.741 4.480 0.001 0.000 0.325 43 M C -2.304 174.016 176.300 0.034 0.000 1.084 43 M CA -1.650 53.671 55.300 0.036 0.000 1.161 43 M CB -0.227 32.447 32.600 0.123 0.000 1.481 43 M HN -0.042 nan 8.290 nan 0.000 0.449 44 P HA 0.043 nan 4.420 nan 0.000 0.264 44 P C -2.146 175.201 177.300 0.077 0.000 1.193 44 P CA -0.778 62.348 63.100 0.044 0.000 0.763 44 P CB -0.084 31.642 31.700 0.043 0.000 0.810 45 P HA -0.245 nan 4.420 nan 0.000 0.216 45 P C 1.579 178.964 177.300 0.142 0.000 1.154 45 P CA 1.465 64.619 63.100 0.091 0.000 0.865 45 P CB -0.063 31.662 31.700 0.042 0.000 0.789 46 Q N -0.552 119.304 119.800 0.093 0.000 2.135 46 Q HA -0.169 4.172 4.340 0.001 0.000 0.204 46 Q C 2.000 178.054 176.000 0.091 0.000 0.981 46 Q CA 1.426 57.278 55.803 0.082 0.000 0.856 46 Q CB -0.543 28.227 28.738 0.054 0.000 0.902 46 Q HN 0.217 nan 8.270 nan 0.000 0.425 47 L N -0.580 120.703 121.223 0.099 0.000 2.131 47 L HA -0.086 4.254 4.340 0.001 0.000 0.206 47 L C 2.302 179.238 176.870 0.110 0.000 1.087 47 L CA 0.660 55.553 54.840 0.089 0.000 0.767 47 L CB -0.537 41.568 42.059 0.077 0.000 0.917 47 L HN 0.286 nan 8.230 nan 0.000 0.441 48 F N 1.536 121.495 119.950 0.016 0.000 2.091 48 F HA -0.255 4.273 4.527 0.001 0.000 0.299 48 F C 2.577 178.386 175.800 0.016 0.000 1.103 48 F CA 1.733 59.737 58.000 0.007 0.000 1.228 48 F CB -0.037 38.964 39.000 0.003 0.000 0.984 48 F HN 0.027 nan 8.300 nan 0.000 0.477 49 E N 0.655 120.913 120.200 0.096 0.000 2.047 49 E HA -0.185 4.165 4.350 0.001 0.000 0.191 49 E C 2.198 178.776 176.600 -0.035 0.000 0.987 49 E CA 1.284 57.691 56.400 0.011 0.000 0.799 49 E CB -0.469 29.294 29.700 0.105 0.000 0.752 49 E HN 0.489 nan 8.360 nan 0.000 0.449 50 K N 0.450 120.852 120.400 0.003 0.000 2.209 50 K HA -0.016 4.304 4.320 0.001 0.000 0.204 50 K C 1.899 178.497 176.600 -0.003 0.000 1.048 50 K CA 0.942 57.232 56.287 0.006 0.000 0.940 50 K CB -0.002 32.512 32.500 0.022 0.000 0.729 50 K HN 0.018 nan 8.250 nan 0.000 0.451 51 A N 0.181 122.988 122.820 -0.022 0.000 2.167 51 A HA 0.136 4.457 4.320 0.001 0.000 0.214 51 A C 1.342 178.966 177.584 0.067 0.000 1.151 51 A CA 0.983 53.033 52.037 0.021 0.000 0.735 51 A CB -0.149 18.866 19.000 0.025 0.000 0.802 51 A HN 0.399 nan 8.150 nan 0.000 0.467 52 G N -1.701 107.079 108.800 -0.034 0.000 2.134 52 G HA2 0.046 4.006 3.960 0.001 0.000 0.209 52 G HA3 0.046 4.006 3.960 0.001 0.000 0.209 52 G C 0.677 175.534 174.900 -0.071 0.000 0.993 52 G CA 0.103 45.213 45.100 0.017 0.000 0.669 52 G HN 1.387 nan 8.290 nan 0.000 0.519 53 G N -0.115 108.305 108.800 -0.635 0.000 2.391 53 G HA2 0.359 4.319 3.960 0.001 0.000 0.234 53 G HA3 0.359 4.319 3.960 0.001 0.000 0.234 53 G C 0.239 174.864 174.900 -0.459 0.000 1.284 53 G CA 0.639 44.963 45.100 -1.294 0.000 0.873 53 G HN 0.641 nan 8.290 nan 0.000 0.549 54 K N 0.520 120.859 120.400 -0.101 0.000 2.172 54 K HA 0.384 4.704 4.320 0.001 0.000 0.276 54 K C 0.625 177.359 176.600 0.224 0.000 1.013 54 K CA -0.513 55.823 56.287 0.082 0.000 0.913 54 K CB 0.834 33.370 32.500 0.060 0.000 1.055 54 K HN 0.529 nan 8.250 nan 0.000 0.461 55 T N 2.178 116.830 114.554 0.163 0.000 2.907 55 T HA 0.183 4.534 4.350 0.001 0.000 0.298 55 T C -0.462 174.290 174.700 0.086 0.000 1.017 55 T CA -0.197 61.987 62.100 0.141 0.000 1.118 55 T CB 0.881 69.813 68.868 0.108 0.000 0.948 55 T HN 0.654 nan 8.240 nan 0.000 0.531 56 Q N 1.733 121.572 119.800 0.065 0.000 2.347 56 Q HA 0.370 4.711 4.340 0.001 0.000 0.271 56 Q C 0.881 176.908 176.000 0.044 0.000 1.064 56 Q CA -0.781 55.060 55.803 0.063 0.000 0.800 56 Q CB 2.160 30.955 28.738 0.095 0.000 1.304 56 Q HN 0.942 nan 8.270 nan 0.000 0.438 57 T N -2.131 112.450 114.554 0.045 0.000 3.067 57 T HA 0.237 4.588 4.350 0.001 0.000 0.257 57 T C 0.883 175.604 174.700 0.035 0.000 1.105 57 T CA 0.226 62.345 62.100 0.031 0.000 1.104 57 T CB 0.168 69.049 68.868 0.022 0.000 0.925 57 T HN 0.582 nan 8.240 nan 0.000 0.498 58 A N 3.736 126.597 122.820 0.067 0.000 2.565 58 A HA 0.463 4.784 4.320 0.001 0.000 0.237 58 A C -2.035 175.551 177.584 0.002 0.000 1.053 58 A CA -1.079 50.997 52.037 0.065 0.000 0.755 58 A CB -0.270 18.834 19.000 0.172 0.000 0.980 58 A HN 0.365 nan 8.150 nan 0.000 0.506 59 P HA 0.261 nan 4.420 nan 0.000 0.274 59 P C -0.492 176.765 177.300 -0.071 0.000 1.237 59 P CA -0.330 62.753 63.100 -0.028 0.000 0.793 59 P CB 0.461 32.156 31.700 -0.008 0.000 0.977 60 V N 1.299 121.170 119.914 -0.071 0.000 2.508 60 V HA 0.329 4.450 4.120 0.001 0.000 0.281 60 V C 0.962 177.023 176.094 -0.055 0.000 1.041 60 V CA -0.364 61.879 62.300 -0.096 0.000 1.016 60 V CB 0.088 31.869 31.823 -0.070 0.000 0.984 60 V HN 0.704 nan 8.190 nan 0.000 0.478 61 A N 4.290 127.051 122.820 -0.097 0.000 2.351 61 A HA 0.644 4.965 4.320 0.001 0.000 0.257 61 A C 0.610 178.324 177.584 0.217 0.000 1.087 61 A CA -0.031 52.013 52.037 0.011 0.000 0.798 61 A CB 0.397 19.332 19.000 -0.107 0.000 1.033 61 A HN 0.998 nan 8.150 nan 0.000 0.488 62 T N -0.483 114.222 114.554 0.251 0.000 2.902 62 T HA 0.537 4.888 4.350 0.001 0.000 0.283 62 T C -2.222 172.641 174.700 0.272 0.000 1.009 62 T CA -1.766 60.482 62.100 0.247 0.000 1.051 62 T CB 1.474 70.412 68.868 0.118 0.000 0.999 62 T HN 0.272 nan 8.240 nan 0.000 0.474 63 P HA -0.118 nan 4.420 nan 0.000 0.216 63 P C 1.537 178.829 177.300 -0.012 0.000 1.153 63 P CA 1.042 63.987 63.100 -0.258 0.000 0.858 63 P CB 0.051 31.500 31.700 -0.418 0.000 0.789 64 Q N -0.071 119.739 119.800 0.018 0.000 2.135 64 Q HA -0.209 4.131 4.340 0.001 0.000 0.204 64 Q C 1.989 178.040 176.000 0.085 0.000 0.981 64 Q CA 1.758 57.587 55.803 0.044 0.000 0.856 64 Q CB -1.029 27.730 28.738 0.036 0.000 0.902 64 Q HN 0.561 nan 8.270 nan 0.000 0.425 65 E N -0.336 119.942 120.200 0.129 0.000 2.418 65 E HA -0.130 4.221 4.350 0.001 0.000 0.197 65 E C 1.164 177.923 176.600 0.265 0.000 1.026 65 E CA 0.315 56.817 56.400 0.170 0.000 0.862 65 E CB -0.132 29.683 29.700 0.192 0.000 0.799 65 E HN 0.186 nan 8.360 nan 0.000 0.518 66 L N 1.581 122.946 121.223 0.236 0.000 2.187 66 L HA -0.105 4.235 4.340 0.001 0.000 0.213 66 L C 2.551 179.562 176.870 0.236 0.000 1.100 66 L CA 1.721 56.716 54.840 0.258 0.000 0.765 66 L CB -0.820 41.344 42.059 0.175 0.000 0.904 66 L HN 0.303 nan 8.230 nan 0.000 0.437 67 A N -0.829 122.073 122.820 0.137 0.000 2.131 67 A HA -0.195 4.126 4.320 0.001 0.000 0.220 67 A C 1.681 179.286 177.584 0.035 0.000 1.158 67 A CA 1.695 53.781 52.037 0.081 0.000 0.665 67 A CB -0.518 18.513 19.000 0.052 0.000 0.795 67 A HN 0.415 nan 8.150 nan 0.000 0.460 68 D N -2.016 118.379 120.400 -0.008 0.000 2.340 68 D HA 0.147 4.788 4.640 0.001 0.000 0.220 68 D C -0.348 175.669 176.300 -0.472 0.000 1.039 68 D CA 0.439 54.281 54.000 -0.263 0.000 0.866 68 D CB -0.013 40.528 40.800 -0.432 0.000 0.913 68 D HN 0.547 nan 8.370 nan 0.000 0.523 69 Y N 0.368 120.667 120.300 -0.001 0.000 2.528 69 Y HA 0.234 4.785 4.550 0.001 0.000 0.335 69 Y C 1.353 177.248 175.900 -0.008 0.000 1.093 69 Y CA -0.913 57.180 58.100 -0.012 0.000 1.134 69 Y CB 1.337 39.781 38.460 -0.027 0.000 1.253 69 Y HN -0.295 nan 8.280 nan 0.000 0.478 70 D N 0.621 121.098 120.400 0.129 0.000 2.327 70 D HA 0.239 4.879 4.640 0.001 0.000 0.205 70 D C -0.077 176.261 176.300 0.062 0.000 0.989 70 D CA 0.617 54.657 54.000 0.068 0.000 0.873 70 D CB 0.545 41.365 40.800 0.033 0.000 0.955 70 D HN 0.445 nan 8.370 nan 0.000 0.515 71 A N 0.576 123.443 122.820 0.078 0.000 2.520 71 A HA 0.669 4.989 4.320 0.001 0.000 0.298 71 A C -1.212 176.359 177.584 -0.021 0.000 1.051 71 A CA -0.565 51.488 52.037 0.026 0.000 0.690 71 A CB 1.476 20.472 19.000 -0.007 0.000 1.281 71 A HN 0.015 nan 8.150 nan 0.000 0.402 72 I N 2.645 123.173 120.570 -0.069 0.000 2.478 72 I HA 0.378 4.549 4.170 0.001 0.000 0.287 72 I C -0.946 175.013 176.117 -0.263 0.000 1.042 72 I CA -0.289 60.832 61.300 -0.299 0.000 1.067 72 I CB 1.933 39.614 38.000 -0.533 0.000 1.233 72 I HN 0.506 nan 8.210 nan 0.000 0.431 73 I N 5.969 126.409 120.570 -0.217 0.000 2.328 73 I HA 0.335 4.506 4.170 0.001 0.000 0.287 73 I C -0.824 175.310 176.117 0.028 0.000 1.012 73 I CA -0.396 60.938 61.300 0.057 0.000 1.195 73 I CB 0.593 38.686 38.000 0.156 0.000 1.350 73 I HN 0.312 nan 8.210 nan 0.000 0.464 74 F N 3.968 123.995 119.950 0.129 0.000 2.411 74 F HA 0.592 5.119 4.527 0.000 0.000 0.350 74 F C 0.996 176.581 175.800 -0.359 0.000 1.114 74 F CA -0.533 57.451 58.000 -0.026 0.000 1.135 74 F CB 1.553 40.556 39.000 0.006 0.000 1.120 74 F HN 0.400 nan 8.300 nan 0.000 0.495 75 G N 1.100 109.635 108.800 -0.441 0.000 2.530 75 G HA2 0.543 4.504 3.960 0.001 0.000 0.316 75 G HA3 0.543 4.504 3.960 0.001 0.000 0.316 75 G C -1.340 173.344 174.900 -0.359 0.000 1.298 75 G CA -0.619 43.764 45.100 -1.195 0.000 0.948 75 G HN 0.632 nan 8.290 nan 0.000 0.486 76 T N 2.930 117.322 114.554 -0.272 0.000 2.956 76 T HA 0.723 5.073 4.350 0.001 0.000 0.312 76 T C -2.929 171.766 174.700 -0.009 0.000 1.151 76 T CA -1.443 60.637 62.100 -0.033 0.000 1.024 76 T CB 2.656 71.521 68.868 -0.005 0.000 1.140 76 T HN 0.340 nan 8.240 nan 0.000 0.473 77 P HA 0.287 nan 4.420 nan 0.000 0.276 77 P C -0.251 177.058 177.300 0.014 0.000 1.252 77 P CA -0.199 62.933 63.100 0.053 0.000 0.802 77 P CB 0.496 32.257 31.700 0.102 0.000 1.035 78 T N 0.211 114.753 114.554 -0.020 0.000 2.910 78 T HA 0.337 4.688 4.350 0.001 0.000 0.293 78 T C 0.182 174.818 174.700 -0.106 0.000 1.015 78 T CA -0.699 61.370 62.100 -0.050 0.000 1.094 78 T CB 0.096 68.936 68.868 -0.046 0.000 0.968 78 T HN 0.207 nan 8.240 nan 0.000 0.521 79 R N 3.085 123.509 120.500 -0.127 0.000 2.352 79 R HA 0.267 4.608 4.340 0.001 0.000 0.304 79 R C -0.651 175.558 176.300 -0.151 0.000 1.104 79 R CA -0.729 55.210 56.100 -0.269 0.000 0.991 79 R CB -0.211 29.992 30.300 -0.161 0.000 1.140 79 R HN 0.821 nan 8.270 nan 0.000 0.540 80 F N 1.329 121.276 119.950 -0.005 0.000 3.027 80 F HA -0.262 4.265 4.527 0.000 0.000 0.276 80 F C 1.327 177.113 175.800 -0.022 0.000 0.967 80 F CA 1.288 59.280 58.000 -0.012 0.000 0.929 80 F CB -2.030 36.963 39.000 -0.012 0.000 0.873 80 F HN 0.907 nan 8.300 nan 0.000 0.787 81 G N -0.612 108.241 108.800 0.089 0.000 2.148 81 G HA2 -0.339 3.621 3.960 0.001 0.000 0.254 81 G HA3 -0.339 3.621 3.960 0.001 0.000 0.254 81 G C 0.194 175.095 174.900 0.002 0.000 0.981 81 G CA 0.282 45.402 45.100 0.034 0.000 0.670 81 G HN 0.677 nan 8.290 nan 0.000 0.528 82 N N -0.524 118.180 118.700 0.008 0.000 2.453 82 N HA 0.672 5.413 4.740 0.001 0.000 0.290 82 N C 0.807 176.296 175.510 -0.036 0.000 1.250 82 N CA -0.615 52.424 53.050 -0.019 0.000 0.815 82 N CB 0.966 39.454 38.487 0.001 0.000 1.381 82 N HN 0.426 nan 8.380 nan 0.000 0.510 83 M N 0.163 119.735 119.600 -0.046 0.000 2.219 83 M HA 0.193 4.673 4.480 0.001 0.000 0.307 83 M C 0.430 176.705 176.300 -0.042 0.000 1.116 83 M CA -0.208 55.067 55.300 -0.042 0.000 1.181 83 M CB 0.240 32.812 32.600 -0.046 0.000 1.410 83 M HN 0.408 nan 8.290 nan 0.000 0.454 84 S N 1.361 117.036 115.700 -0.041 0.000 2.579 84 S HA 0.302 4.772 4.470 0.001 0.000 0.275 84 S C 1.213 175.738 174.600 -0.125 0.000 1.345 84 S CA -0.441 57.706 58.200 -0.090 0.000 1.031 84 S CB 0.758 63.888 63.200 -0.117 0.000 0.892 84 S HN 0.939 nan 8.310 nan 0.000 0.529 85 G N 1.213 109.932 108.800 -0.135 0.000 2.503 85 G HA2 -0.270 3.690 3.960 0.001 0.000 0.221 85 G HA3 -0.270 3.690 3.960 0.001 0.000 0.221 85 G C 1.241 176.041 174.900 -0.166 0.000 1.131 85 G CA 1.236 46.262 45.100 -0.124 0.000 0.756 85 G HN 0.755 nan 8.290 nan 0.000 0.572 86 Q N -0.856 118.750 119.800 -0.323 0.000 2.050 86 Q HA 0.027 4.368 4.340 0.001 0.000 0.202 86 Q C 2.410 178.305 176.000 -0.176 0.000 0.980 86 Q CA 1.623 57.204 55.803 -0.371 0.000 0.840 86 Q CB -0.361 27.841 28.738 -0.893 0.000 0.898 86 Q HN 0.512 nan 8.270 nan 0.000 0.424 87 M N 0.037 119.546 119.600 -0.151 0.000 2.132 87 M HA -0.092 4.389 4.480 0.001 0.000 0.263 87 M C 1.905 178.244 176.300 0.065 0.000 1.065 87 M CA 1.544 56.847 55.300 0.004 0.000 1.122 87 M CB -0.025 32.586 32.600 0.019 0.000 1.365 87 M HN -0.044 nan 8.290 nan 0.000 0.411 88 R N -0.472 120.025 120.500 -0.005 0.000 2.073 88 R HA -0.069 4.272 4.340 0.001 0.000 0.234 88 R C 1.905 178.209 176.300 0.008 0.000 1.134 88 R CA 2.506 58.602 56.100 -0.008 0.000 0.952 88 R CB -1.235 29.041 30.300 -0.039 0.000 0.850 88 R HN 0.464 nan 8.270 nan 0.000 0.433 89 T N 0.690 115.244 114.554 -0.001 0.000 2.684 89 T HA -0.169 4.181 4.350 0.001 0.000 0.267 89 T C 1.471 176.202 174.700 0.052 0.000 1.036 89 T CA 1.632 63.735 62.100 0.005 0.000 1.148 89 T CB -0.516 68.344 68.868 -0.014 0.000 0.863 89 T HN 0.260 nan 8.240 nan 0.000 0.436 90 F N 1.635 121.558 119.950 -0.045 0.000 2.069 90 F HA -0.073 4.455 4.527 0.001 0.000 0.298 90 F C 1.992 177.802 175.800 0.017 0.000 1.113 90 F CA 1.262 59.254 58.000 -0.013 0.000 1.214 90 F CB -0.473 38.522 39.000 -0.008 0.000 0.978 90 F HN 0.048 nan 8.300 nan 0.000 0.474 91 L N -0.118 121.191 121.223 0.143 0.000 2.131 91 L HA -0.220 4.121 4.340 0.001 0.000 0.210 91 L C 1.731 178.587 176.870 -0.022 0.000 1.092 91 L CA 1.253 56.129 54.840 0.061 0.000 0.759 91 L CB -0.832 41.286 42.059 0.099 0.000 0.903 91 L HN 0.078 nan 8.230 nan 0.000 0.435 92 D N -0.172 120.203 120.400 -0.043 0.000 2.351 92 D HA -0.160 4.481 4.640 0.001 0.000 0.216 92 D C 1.715 177.966 176.300 -0.082 0.000 0.968 92 D CA 0.909 54.869 54.000 -0.068 0.000 0.899 92 D CB -0.026 40.737 40.800 -0.062 0.000 0.907 92 D HN 0.435 nan 8.370 nan 0.000 0.514 93 Q N -0.781 118.941 119.800 -0.131 0.000 2.246 93 Q HA 0.070 4.411 4.340 0.001 0.000 0.202 93 Q C 0.950 176.866 176.000 -0.139 0.000 0.883 93 Q CA 0.245 55.958 55.803 -0.151 0.000 0.952 93 Q CB 0.471 29.081 28.738 -0.214 0.000 1.078 93 Q HN 0.222 nan 8.270 nan 0.000 0.493 94 T N -4.348 110.166 114.554 -0.067 0.000 3.163 94 T HA 0.160 4.511 4.350 0.001 0.000 0.252 94 T C 1.614 176.440 174.700 0.210 0.000 1.056 94 T CA 0.267 62.404 62.100 0.061 0.000 0.947 94 T CB 0.472 69.422 68.868 0.136 0.000 1.016 94 T HN 0.240 nan 8.240 nan 0.000 0.554 95 G N 1.752 110.619 108.800 0.113 0.000 2.442 95 G HA2 -0.015 3.945 3.960 0.001 0.000 0.219 95 G HA3 -0.015 3.945 3.960 0.001 0.000 0.219 95 G C 1.500 176.550 174.900 0.250 0.000 1.141 95 G CA 0.534 45.725 45.100 0.152 0.000 0.763 95 G HN 0.610 nan 8.290 nan 0.000 0.554 96 G N 0.657 109.553 108.800 0.159 0.000 2.402 96 G HA2 -0.077 3.884 3.960 0.001 0.000 0.216 96 G HA3 -0.077 3.884 3.960 0.001 0.000 0.216 96 G C 1.686 176.685 174.900 0.165 0.000 1.162 96 G CA 0.767 45.949 45.100 0.137 0.000 0.777 96 G HN 0.323 nan 8.290 nan 0.000 0.539 97 L N -0.780 120.560 121.223 0.196 0.000 2.046 97 L HA 0.044 4.385 4.340 0.001 0.000 0.208 97 L C 2.344 179.402 176.870 0.315 0.000 1.077 97 L CA 1.108 56.078 54.840 0.217 0.000 0.747 97 L CB -0.894 41.281 42.059 0.193 0.000 0.896 97 L HN 0.514 nan 8.230 nan 0.000 0.432 98 W N 0.358 121.812 121.300 0.257 0.000 2.333 98 W HA -0.267 4.393 4.660 0.001 0.000 0.316 98 W C 2.453 179.021 176.519 0.082 0.000 1.215 98 W CA 2.331 59.759 57.345 0.138 0.000 1.278 98 W CB -0.325 29.092 29.460 -0.072 0.000 1.154 98 W HN 0.138 nan 8.180 nan 0.000 0.486 99 A N -0.367 122.524 122.820 0.118 0.000 2.070 99 A HA -0.151 4.170 4.320 0.001 0.000 0.220 99 A C 1.925 179.403 177.584 -0.178 0.000 1.159 99 A CA 2.100 54.067 52.037 -0.117 0.000 0.656 99 A CB -1.177 17.901 19.000 0.129 0.000 0.800 99 A HN 0.382 nan 8.150 nan 0.000 0.453 100 S N -2.268 113.382 115.700 -0.083 0.000 2.557 100 S HA 0.411 4.882 4.470 0.001 0.000 0.223 100 S C 1.226 175.776 174.600 -0.083 0.000 0.969 100 S CA 0.864 59.021 58.200 -0.072 0.000 0.927 100 S CB -0.263 62.930 63.200 -0.012 0.000 0.806 100 S HN 1.831 nan 8.310 nan 0.000 0.489 101 G N 1.124 109.853 108.800 -0.119 0.000 2.249 101 G HA2 -0.246 3.715 3.960 0.001 0.000 0.273 101 G HA3 -0.246 3.715 3.960 0.001 0.000 0.273 101 G C 0.912 175.863 174.900 0.085 0.000 1.036 101 G CA 0.198 45.273 45.100 -0.040 0.000 0.824 101 G HN 1.157 nan 8.290 nan 0.000 0.504 102 A N -0.964 121.916 122.820 0.099 0.000 2.015 102 A HA 0.342 4.662 4.320 0.001 0.000 0.219 102 A C 2.161 179.814 177.584 0.114 0.000 1.163 102 A CA 1.583 53.676 52.037 0.093 0.000 0.646 102 A CB -0.086 18.963 19.000 0.082 0.000 0.806 102 A HN 0.874 nan 8.150 nan 0.000 0.448 103 L N -2.214 119.103 121.223 0.156 0.000 2.693 103 L HA 0.217 4.557 4.340 0.001 0.000 0.235 103 L C 0.401 177.361 176.870 0.149 0.000 1.127 103 L CA -0.511 54.402 54.840 0.121 0.000 0.914 103 L CB -0.206 41.861 42.059 0.013 0.000 1.193 103 L HN 0.400 nan 8.230 nan 0.000 0.502 104 Y N 1.466 121.815 120.300 0.081 0.000 2.632 104 Y HA 0.252 4.803 4.550 0.001 0.000 0.329 104 Y C 1.485 177.410 175.900 0.041 0.000 1.174 104 Y CA 1.111 59.247 58.100 0.060 0.000 1.469 104 Y CB 0.757 39.224 38.460 0.011 0.000 1.242 104 Y HN 0.262 nan 8.280 nan 0.000 0.540 105 G N 3.878 112.500 108.800 -0.297 0.000 2.184 105 G HA2 -0.315 3.646 3.960 0.001 0.000 0.264 105 G HA3 -0.315 3.646 3.960 0.001 0.000 0.264 105 G C 0.273 175.149 174.900 -0.040 0.000 0.975 105 G CA 0.254 45.280 45.100 -0.123 0.000 0.642 105 G HN 0.579 nan 8.290 nan 0.000 0.536 106 K N 0.150 120.545 120.400 -0.008 0.000 2.295 106 K HA 0.503 4.824 4.320 0.001 0.000 0.270 106 K C 0.833 177.439 176.600 0.009 0.000 1.011 106 K CA -0.462 55.837 56.287 0.021 0.000 0.953 106 K CB 0.829 33.365 32.500 0.060 0.000 0.956 106 K HN 0.235 nan 8.250 nan 0.000 0.477 107 L N 2.001 123.229 121.223 0.009 0.000 2.380 107 L HA 0.261 4.602 4.340 0.001 0.000 0.273 107 L C 0.137 177.041 176.870 0.057 0.000 1.138 107 L CA -0.214 54.625 54.840 -0.002 0.000 0.832 107 L CB 0.866 42.903 42.059 -0.038 0.000 1.124 107 L HN 0.699 nan 8.230 nan 0.000 0.454 108 A N 2.755 125.621 122.820 0.077 0.000 2.414 108 A HA 0.804 5.125 4.320 0.001 0.000 0.306 108 A C -0.727 176.976 177.584 0.199 0.000 1.054 108 A CA -0.407 51.763 52.037 0.222 0.000 0.724 108 A CB 2.115 21.284 19.000 0.282 0.000 1.267 108 A HN 0.541 nan 8.150 nan 0.000 0.418 109 S N -0.080 115.817 115.700 0.328 0.000 2.570 109 S HA 0.746 5.217 4.470 0.001 0.000 0.270 109 S C -1.729 173.154 174.600 0.472 0.000 1.149 109 S CA -0.329 58.077 58.200 0.344 0.000 0.837 109 S CB 1.650 64.986 63.200 0.226 0.000 1.124 109 S HN 1.319 nan 8.310 nan 0.000 0.465 110 V N 3.712 123.918 119.914 0.487 0.000 2.808 110 V HA 0.686 4.806 4.120 0.001 0.000 0.308 110 V C -1.046 175.287 176.094 0.397 0.000 1.099 110 V CA -0.766 61.776 62.300 0.403 0.000 0.920 110 V CB 1.282 33.282 31.823 0.294 0.000 1.014 110 V HN 0.818 nan 8.190 nan 0.000 0.425 111 F N 1.460 121.508 119.950 0.163 0.000 2.593 111 F HA 0.956 5.483 4.527 0.000 0.000 0.320 111 F C -0.160 175.692 175.800 0.088 0.000 1.060 111 F CA -0.700 57.365 58.000 0.108 0.000 0.940 111 F CB 2.113 41.165 39.000 0.086 0.000 1.268 111 F HN 0.458 nan 8.300 nan 0.000 0.475 112 S N 0.415 116.202 115.700 0.145 0.000 2.720 112 S HA 0.792 5.262 4.470 0.001 0.000 0.287 112 S C -1.544 173.109 174.600 0.088 0.000 1.168 112 S CA -0.516 57.707 58.200 0.039 0.000 0.832 112 S CB 1.856 65.059 63.200 0.005 0.000 1.166 112 S HN 0.996 nan 8.310 nan 0.000 0.493 113 S N 0.474 116.201 115.700 0.044 0.000 2.541 113 S HA 0.810 5.280 4.470 0.001 0.000 0.271 113 S C -1.167 173.427 174.600 -0.011 0.000 1.133 113 S CA -0.189 58.030 58.200 0.033 0.000 0.876 113 S CB 1.404 64.636 63.200 0.054 0.000 1.105 113 S HN 1.084 nan 8.310 nan 0.000 0.470 114 T N 0.378 114.909 114.554 -0.038 0.000 2.864 114 T HA 0.644 4.995 4.350 0.001 0.000 0.299 114 T C 1.156 175.802 174.700 -0.091 0.000 1.166 114 T CA -0.216 61.851 62.100 -0.055 0.000 1.007 114 T CB 0.942 69.791 68.868 -0.032 0.000 1.219 114 T HN 0.702 nan 8.240 nan 0.000 0.506 115 G N 0.566 109.314 108.800 -0.087 0.000 2.434 115 G HA2 0.056 4.017 3.960 0.001 0.000 0.214 115 G HA3 0.056 4.017 3.960 0.001 0.000 0.214 115 G C 1.166 176.026 174.900 -0.066 0.000 1.202 115 G CA 1.368 46.411 45.100 -0.095 0.000 0.788 115 G HN 1.237 nan 8.290 nan 0.000 0.539 116 T N -3.852 110.679 114.554 -0.038 0.000 3.145 116 T HA 0.496 4.846 4.350 0.001 0.000 0.281 116 T C 1.480 176.173 174.700 -0.011 0.000 1.003 116 T CA 0.684 62.772 62.100 -0.021 0.000 0.901 116 T CB 0.816 69.678 68.868 -0.010 0.000 1.112 116 T HN 1.441 nan 8.240 nan 0.000 0.535 117 G N 1.081 109.873 108.800 -0.013 0.000 2.345 117 G HA2 -0.083 3.878 3.960 0.001 0.000 0.218 117 G HA3 -0.083 3.878 3.960 0.001 0.000 0.218 117 G C 0.575 175.478 174.900 0.007 0.000 1.058 117 G CA -0.278 44.821 45.100 -0.002 0.000 0.632 117 G HN 1.075 nan 8.290 nan 0.000 0.508 118 G N -0.175 108.632 108.800 0.012 0.000 2.334 118 G HA2 0.538 4.498 3.960 0.001 0.000 0.261 118 G HA3 0.538 4.498 3.960 0.001 0.000 0.261 118 G C 1.385 176.299 174.900 0.023 0.000 1.257 118 G CA 1.725 46.838 45.100 0.022 0.000 0.935 118 G HN 1.991 nan 8.290 nan 0.000 0.480 119 G N 1.855 110.667 108.800 0.020 0.000 2.195 119 G HA2 -0.313 3.647 3.960 0.001 0.000 0.224 119 G HA3 -0.313 3.647 3.960 0.001 0.000 0.224 119 G C 1.225 176.120 174.900 -0.008 0.000 0.990 119 G CA 0.860 45.966 45.100 0.011 0.000 0.639 119 G HN 1.000 nan 8.290 nan 0.000 0.514 120 Q N 0.249 120.050 119.800 0.001 0.000 2.124 120 Q HA 0.022 4.362 4.340 0.001 0.000 0.202 120 Q C 1.955 177.954 176.000 -0.002 0.000 0.977 120 Q CA 1.683 57.487 55.803 0.001 0.000 0.850 120 Q CB -0.383 28.364 28.738 0.016 0.000 0.901 120 Q HN 0.653 nan 8.270 nan 0.000 0.429 121 E N 0.793 121.006 120.200 0.021 0.000 2.046 121 E HA -0.148 4.203 4.350 0.001 0.000 0.190 121 E C 2.317 178.810 176.600 -0.179 0.000 0.982 121 E CA 0.940 57.353 56.400 0.022 0.000 0.800 121 E CB -0.003 29.775 29.700 0.130 0.000 0.756 121 E HN 0.370 nan 8.360 nan 0.000 0.449 122 Q N 0.389 120.111 119.800 -0.130 0.000 2.124 122 Q HA -0.116 4.225 4.340 0.001 0.000 0.202 122 Q C 2.304 178.203 176.000 -0.168 0.000 0.977 122 Q CA 1.412 57.121 55.803 -0.157 0.000 0.850 122 Q CB -0.631 28.059 28.738 -0.080 0.000 0.901 122 Q HN 0.284 nan 8.270 nan 0.000 0.429 123 T N 1.675 116.154 114.554 -0.125 0.000 2.684 123 T HA -0.112 4.238 4.350 0.001 0.000 0.267 123 T C 2.057 176.644 174.700 -0.188 0.000 1.036 123 T CA 1.150 63.180 62.100 -0.117 0.000 1.148 123 T CB -0.210 68.613 68.868 -0.074 0.000 0.863 123 T HN 0.195 nan 8.240 nan 0.000 0.436 124 I N 1.503 121.920 120.570 -0.256 0.000 2.163 124 I HA -0.169 4.002 4.170 0.001 0.000 0.240 124 I C 2.991 178.644 176.117 -0.775 0.000 1.081 124 I CA 1.610 62.665 61.300 -0.408 0.000 1.353 124 I CB -0.669 37.122 38.000 -0.348 0.000 1.054 124 I HN 0.396 nan 8.210 nan 0.000 0.407 125 T N -1.788 112.253 114.554 -0.854 0.000 2.867 125 T HA -0.130 4.220 4.350 0.001 0.000 0.268 125 T C 1.944 176.440 174.700 -0.340 0.000 1.057 125 T CA 1.264 62.822 62.100 -0.903 0.000 1.136 125 T CB -0.645 67.767 68.868 -0.758 0.000 0.874 125 T HN 0.431 nan 8.240 nan 0.000 0.466 126 S N 0.860 116.410 115.700 -0.249 0.000 2.453 126 S HA -0.068 4.402 4.470 0.001 0.000 0.231 126 S C 2.036 176.586 174.600 -0.083 0.000 1.005 126 S CA 1.041 59.171 58.200 -0.118 0.000 0.949 126 S CB -1.148 61.992 63.200 -0.100 0.000 0.774 126 S HN 0.541 nan 8.310 nan 0.000 0.510 127 T N 1.037 115.518 114.554 -0.123 0.000 2.770 127 T HA -0.034 4.316 4.350 0.001 0.000 0.263 127 T C 1.296 176.024 174.700 0.047 0.000 1.039 127 T CA 1.133 63.186 62.100 -0.079 0.000 1.142 127 T CB -0.445 68.361 68.868 -0.105 0.000 0.868 127 T HN 0.501 nan 8.240 nan 0.000 0.435 128 W N 2.079 123.337 121.300 -0.071 0.000 2.290 128 W HA -0.181 4.479 4.660 0.001 0.000 0.311 128 W C 2.614 179.124 176.519 -0.015 0.000 1.238 128 W CA 1.083 58.404 57.345 -0.040 0.000 1.255 128 W CB -1.942 27.506 29.460 -0.019 0.000 1.145 128 W HN 0.282 nan 8.180 nan 0.000 0.506 129 T N -0.363 114.326 114.554 0.226 0.000 2.665 129 T HA -0.236 4.115 4.350 0.001 0.000 0.268 129 T C 1.695 176.508 174.700 0.188 0.000 1.035 129 T CA 2.708 64.917 62.100 0.182 0.000 1.151 129 T CB -0.862 68.069 68.868 0.104 0.000 0.862 129 T HN 0.102 nan 8.240 nan 0.000 0.438 130 T N 2.029 116.620 114.554 0.062 0.000 2.821 130 T HA -0.007 4.343 4.350 0.001 0.000 0.267 130 T C 1.845 176.624 174.700 0.132 0.000 1.046 130 T CA 0.646 62.754 62.100 0.013 0.000 1.139 130 T CB -0.341 68.489 68.868 -0.064 0.000 0.871 130 T HN 0.072 nan 8.240 nan 0.000 0.454 131 L N 1.393 122.666 121.223 0.084 0.000 2.042 131 L HA 0.017 4.357 4.340 0.001 0.000 0.210 131 L C 2.822 179.787 176.870 0.158 0.000 1.076 131 L CA 1.531 56.431 54.840 0.101 0.000 0.749 131 L CB -1.584 40.492 42.059 0.027 0.000 0.893 131 L HN 0.227 nan 8.230 nan 0.000 0.432 132 A N -1.552 121.355 122.820 0.145 0.000 1.933 132 A HA -0.227 4.093 4.320 0.001 0.000 0.218 132 A C 2.213 179.881 177.584 0.141 0.000 1.175 132 A CA 1.411 53.510 52.037 0.104 0.000 0.628 132 A CB -0.823 18.227 19.000 0.082 0.000 0.814 132 A HN 0.538 nan 8.150 nan 0.000 0.444 133 H N -1.630 117.495 119.070 0.091 0.000 2.456 133 H HA -0.109 4.447 4.556 0.001 0.000 0.296 133 H C 1.408 176.885 175.328 0.248 0.000 1.079 133 H CA 1.475 57.593 56.048 0.117 0.000 1.322 133 H CB -0.039 29.699 29.762 -0.039 0.000 1.388 133 H HN 0.599 nan 8.280 nan 0.000 0.538 134 H N -0.286 119.006 119.070 0.369 0.000 2.555 134 H HA 0.016 4.572 4.556 0.001 0.000 0.269 134 H C 1.452 176.860 175.328 0.134 0.000 0.988 134 H CA 0.800 57.041 56.048 0.321 0.000 1.178 134 H CB 0.298 30.204 29.762 0.239 0.000 1.373 134 H HN 0.580 nan 8.280 nan 0.000 0.588 135 G N 1.203 110.057 108.800 0.091 0.000 2.160 135 G HA2 -0.299 3.662 3.960 0.001 0.000 0.251 135 G HA3 -0.299 3.662 3.960 0.001 0.000 0.251 135 G C 0.384 175.037 174.900 -0.411 0.000 1.008 135 G CA 0.336 45.221 45.100 -0.359 0.000 0.724 135 G HN 0.249 nan 8.290 nan 0.000 0.514 136 M N 0.001 119.536 119.600 -0.109 0.000 2.243 136 M HA 0.359 4.839 4.480 0.001 0.000 0.341 136 M C 0.834 177.062 176.300 -0.120 0.000 1.130 136 M CA -0.223 55.030 55.300 -0.078 0.000 1.162 136 M CB 1.138 33.768 32.600 0.051 0.000 1.497 136 M HN -0.094 nan 8.290 nan 0.000 0.456 137 V N 4.272 124.119 119.914 -0.111 0.000 2.455 137 V HA 0.219 4.339 4.120 0.001 0.000 0.273 137 V C 0.148 176.171 176.094 -0.118 0.000 1.045 137 V CA -0.124 62.106 62.300 -0.116 0.000 0.976 137 V CB 0.322 32.088 31.823 -0.096 0.000 0.993 137 V HN 0.596 nan 8.190 nan 0.000 0.475 138 I N 5.436 125.891 120.570 -0.191 0.000 2.331 138 I HA 0.340 4.510 4.170 0.001 0.000 0.292 138 I C -0.339 175.608 176.117 -0.283 0.000 0.998 138 I CA -0.410 60.705 61.300 -0.308 0.000 1.267 138 I CB 1.726 39.372 38.000 -0.590 0.000 1.386 138 I HN 0.281 nan 8.210 nan 0.000 0.476 139 V N 8.467 128.279 119.914 -0.170 0.000 2.304 139 V HA 0.338 4.458 4.120 0.001 0.000 0.278 139 V C -2.061 174.095 176.094 0.103 0.000 1.018 139 V CA -1.462 60.815 62.300 -0.038 0.000 0.814 139 V CB 0.912 32.705 31.823 -0.052 0.000 1.021 139 V HN 0.587 nan 8.190 nan 0.000 0.440 140 P HA 0.430 nan 4.420 nan 0.000 0.278 140 P C 0.781 178.280 177.300 0.331 0.000 1.266 140 P CA -0.507 62.799 63.100 0.345 0.000 0.807 140 P CB 1.539 33.453 31.700 0.357 0.000 1.094 141 I N -4.153 116.577 120.570 0.266 0.000 3.783 141 I HA 0.293 4.463 4.170 0.001 0.000 0.310 141 I C 1.111 177.236 176.117 0.014 0.000 1.274 141 I CA 0.135 61.556 61.300 0.202 0.000 1.294 141 I CB -0.710 37.424 38.000 0.222 0.000 1.051 141 I HN 0.494 nan 8.210 nan 0.000 0.435 142 G N 2.315 111.095 108.800 -0.033 0.000 2.581 142 G HA2 -0.358 3.603 3.960 0.001 0.000 0.291 142 G HA3 -0.358 3.603 3.960 0.001 0.000 0.291 142 G C -0.176 174.517 174.900 -0.344 0.000 1.277 142 G CA 0.830 45.877 45.100 -0.089 0.000 0.959 142 G HN 0.475 nan 8.290 nan 0.000 0.554 143 Y N 1.589 121.809 120.300 -0.133 0.000 2.720 143 Y HA 0.535 5.085 4.550 -0.001 0.000 0.277 143 Y C 2.254 178.016 175.900 -0.229 0.000 1.144 143 Y CA 0.789 58.738 58.100 -0.253 0.000 1.221 143 Y CB 0.106 38.440 38.460 -0.210 0.000 1.163 143 Y HN 0.737 nan 8.280 nan 0.000 0.537 144 A N 0.633 123.333 122.820 -0.201 0.000 1.930 144 A HA 0.083 4.404 4.320 0.001 0.000 0.217 144 A C 1.706 179.009 177.584 -0.468 0.000 1.175 144 A CA 0.933 52.781 52.037 -0.315 0.000 0.627 144 A CB -0.676 18.061 19.000 -0.439 0.000 0.815 144 A HN 0.308 nan 8.150 nan 0.000 0.443 145 A N 0.537 122.970 122.820 -0.644 0.000 2.545 145 A HA 0.375 4.695 4.320 0.001 0.000 0.297 145 A C 0.888 178.318 177.584 -0.257 0.000 1.340 145 A CA -0.023 51.730 52.037 -0.474 0.000 1.016 145 A CB -0.177 18.577 19.000 -0.410 0.000 1.122 145 A HN 0.510 nan 8.150 nan 0.000 0.537 146 Q N 2.071 121.818 119.800 -0.088 0.000 2.297 146 Q HA -0.208 4.132 4.340 0.001 0.000 0.208 146 Q C 1.026 177.089 176.000 0.104 0.000 0.981 146 Q CA 2.072 57.968 55.803 0.154 0.000 0.876 146 Q CB -0.393 28.444 28.738 0.165 0.000 0.921 146 Q HN 0.842 nan 8.270 nan 0.000 0.446 147 E N 0.125 120.308 120.200 -0.027 0.000 2.265 147 E HA -0.113 4.238 4.350 0.001 0.000 0.196 147 E C 1.207 177.760 176.600 -0.078 0.000 0.996 147 E CA 0.454 56.838 56.400 -0.026 0.000 0.832 147 E CB -0.172 29.503 29.700 -0.042 0.000 0.756 147 E HN 0.167 nan 8.360 nan 0.000 0.491 148 L N -0.528 120.562 121.223 -0.220 0.000 2.261 148 L HA -0.137 4.204 4.340 0.001 0.000 0.216 148 L C 1.339 178.039 176.870 -0.284 0.000 1.114 148 L CA 1.521 56.170 54.840 -0.318 0.000 0.777 148 L CB -0.763 40.987 42.059 -0.515 0.000 0.910 148 L HN 0.217 nan 8.230 nan 0.000 0.440 149 F N -1.348 118.643 119.950 0.068 0.000 2.797 149 F HA 0.067 4.593 4.527 -0.002 0.000 0.302 149 F C 0.882 176.693 175.800 0.017 0.000 1.130 149 F CA -0.544 57.481 58.000 0.042 0.000 1.387 149 F CB -0.140 38.869 39.000 0.014 0.000 1.107 149 F HN -0.016 nan 8.300 nan 0.000 0.577 150 D N 1.126 121.604 120.400 0.130 0.000 2.374 150 D HA 0.119 4.760 4.640 0.001 0.000 0.240 150 D C 0.776 177.108 176.300 0.053 0.000 1.229 150 D CA -0.007 54.041 54.000 0.080 0.000 0.895 150 D CB 1.027 41.857 40.800 0.050 0.000 1.046 150 D HN 0.088 nan 8.370 nan 0.000 0.498 151 V N 1.634 121.581 119.914 0.056 0.000 3.444 151 V HA 0.127 4.248 4.120 0.001 0.000 0.308 151 V C 1.469 177.579 176.094 0.028 0.000 1.371 151 V CA 0.486 62.810 62.300 0.039 0.000 1.141 151 V CB -0.340 31.509 31.823 0.044 0.000 1.037 151 V HN 0.468 nan 8.190 nan 0.000 0.433 152 S N 0.383 116.098 115.700 0.026 0.000 2.496 152 S HA 0.100 4.571 4.470 0.001 0.000 0.224 152 S C 0.751 175.359 174.600 0.014 0.000 0.996 152 S CA 0.383 58.594 58.200 0.019 0.000 0.927 152 S CB -0.318 62.893 63.200 0.018 0.000 0.774 152 S HN 0.945 nan 8.310 nan 0.000 0.524 153 Q N -0.316 119.492 119.800 0.014 0.000 2.418 153 Q HA 0.631 4.972 4.340 0.001 0.000 0.282 153 Q C -1.492 174.512 176.000 0.008 0.000 1.044 153 Q CA -1.116 54.693 55.803 0.010 0.000 0.813 153 Q CB 1.727 30.470 28.738 0.008 0.000 1.428 153 Q HN -0.034 nan 8.270 nan 0.000 0.402 154 V N 2.450 122.368 119.914 0.006 0.000 2.540 154 V HA 0.198 4.319 4.120 0.001 0.000 0.297 154 V C 0.108 176.204 176.094 0.002 0.000 1.024 154 V CA 0.548 62.850 62.300 0.004 0.000 1.105 154 V CB 0.230 32.055 31.823 0.002 0.000 0.938 154 V HN 0.663 nan 8.190 nan 0.000 0.482 155 R N 3.597 124.097 120.500 -0.000 0.000 2.515 155 R HA 0.445 4.786 4.340 0.001 0.000 0.278 155 R C -0.085 176.209 176.300 -0.009 0.000 1.107 155 R CA -0.121 55.976 56.100 -0.004 0.000 0.945 155 R CB 1.997 32.293 30.300 -0.007 0.000 1.219 155 R HN 0.791 nan 8.270 nan 0.000 0.434 156 G N 0.462 109.258 108.800 -0.007 0.000 2.621 156 G HA2 0.536 4.496 3.960 0.001 0.000 0.271 156 G HA3 0.536 4.496 3.960 0.001 0.000 0.271 156 G C -0.100 174.785 174.900 -0.025 0.000 1.236 156 G CA 0.128 45.225 45.100 -0.006 0.000 0.958 156 G HN 0.932 nan 8.290 nan 0.000 0.512 157 G N -1.682 107.102 108.800 -0.026 0.000 2.911 157 G HA2 0.488 4.448 3.960 0.001 0.000 0.686 157 G HA3 0.488 4.448 3.960 0.001 0.000 0.686 157 G C -0.287 174.537 174.900 -0.127 0.000 1.136 157 G CA 0.329 45.391 45.100 -0.064 0.000 0.764 157 G HN 2.062 nan 8.290 nan 0.000 0.626 158 T N -0.424 114.018 114.554 -0.187 0.000 2.841 158 T HA 0.841 5.192 4.350 0.001 0.000 0.296 158 T C -1.960 172.434 174.700 -0.509 0.000 1.166 158 T CA -0.713 61.180 62.100 -0.344 0.000 1.007 158 T CB 2.905 71.612 68.868 -0.267 0.000 1.253 158 T HN 0.446 nan 8.240 nan 0.000 0.511 159 P HA -0.016 nan 4.420 nan 0.000 0.230 159 P C 0.556 177.682 177.300 -0.290 0.000 1.158 159 P CA 0.743 63.421 63.100 -0.703 0.000 0.769 159 P CB -0.220 31.027 31.700 -0.756 0.000 0.807 160 Y N 0.473 120.799 120.300 0.043 0.000 2.420 160 Y HA 0.380 4.931 4.550 0.001 0.000 0.292 160 Y C 1.796 177.855 175.900 0.265 0.000 1.119 160 Y CA 0.326 58.542 58.100 0.193 0.000 1.229 160 Y CB -0.616 37.746 38.460 -0.163 0.000 1.026 160 Y HN -0.013 nan 8.280 nan 0.000 0.554 161 G N -1.367 107.570 108.800 0.228 0.000 2.340 161 G HA2 0.495 4.455 3.960 0.001 0.000 0.298 161 G HA3 0.495 4.455 3.960 0.001 0.000 0.298 161 G C -1.444 173.544 174.900 0.147 0.000 1.498 161 G CA -0.687 44.558 45.100 0.241 0.000 0.847 161 G HN 0.247 nan 8.290 nan 0.000 0.594 162 A N 0.110 123.034 122.820 0.173 0.000 2.498 162 A HA 0.721 5.041 4.320 0.001 0.000 0.239 162 A C 0.993 178.673 177.584 0.160 0.000 1.068 162 A CA 1.218 53.328 52.037 0.121 0.000 0.766 162 A CB 0.084 19.132 19.000 0.079 0.000 1.003 162 A HN 2.280 nan 8.150 nan 0.000 0.497 163 T N -1.184 113.426 114.554 0.094 0.000 2.883 163 T HA 0.743 5.093 4.350 0.001 0.000 0.296 163 T C -0.379 174.362 174.700 0.068 0.000 1.117 163 T CA -0.121 62.037 62.100 0.097 0.000 1.006 163 T CB 1.815 70.718 68.868 0.058 0.000 1.191 163 T HN 1.065 nan 8.240 nan 0.000 0.508 164 T N 0.289 114.884 114.554 0.069 0.000 2.906 164 T HA 0.698 5.049 4.350 0.001 0.000 0.295 164 T C -1.383 173.327 174.700 0.016 0.000 1.075 164 T CA -0.828 61.300 62.100 0.048 0.000 1.005 164 T CB 1.035 69.949 68.868 0.077 0.000 1.136 164 T HN 0.652 nan 8.240 nan 0.000 0.498 165 I N 3.307 123.878 120.570 0.001 0.000 2.355 165 I HA 0.487 4.657 4.170 0.001 0.000 0.288 165 I C 1.007 177.090 176.117 -0.057 0.000 0.999 165 I CA -0.533 60.749 61.300 -0.030 0.000 1.163 165 I CB 1.731 39.721 38.000 -0.017 0.000 1.316 165 I HN 0.840 nan 8.210 nan 0.000 0.454 166 A N 4.834 127.560 122.820 -0.156 0.000 2.195 166 A HA 0.575 4.895 4.320 0.001 0.000 0.210 166 A C 1.112 178.590 177.584 -0.178 0.000 1.165 166 A CA 0.425 52.265 52.037 -0.328 0.000 0.806 166 A CB -0.446 18.070 19.000 -0.808 0.000 0.847 166 A HN 1.012 nan 8.150 nan 0.000 0.482 167 G N -2.226 106.510 108.800 -0.106 0.000 2.755 167 G HA2 0.154 4.114 3.960 0.001 0.000 0.686 167 G HA3 0.154 4.114 3.960 0.001 0.000 0.686 167 G C 0.926 175.776 174.900 -0.084 0.000 1.427 167 G CA -0.302 44.756 45.100 -0.070 0.000 0.873 167 G HN 1.160 nan 8.290 nan 0.000 0.580 168 G N -0.027 108.738 108.800 -0.058 0.000 2.469 168 G HA2 -0.046 3.915 3.960 0.001 0.000 0.220 168 G HA3 -0.046 3.915 3.960 0.001 0.000 0.220 168 G C 1.203 176.059 174.900 -0.073 0.000 1.136 168 G CA 2.007 47.074 45.100 -0.054 0.000 0.759 168 G HN 1.435 nan 8.290 nan 0.000 0.562 169 D N -1.702 118.651 120.400 -0.079 0.000 2.395 169 D HA 0.273 4.914 4.640 0.001 0.000 0.213 169 D C 1.577 177.796 176.300 -0.136 0.000 1.110 169 D CA 0.398 54.336 54.000 -0.104 0.000 0.835 169 D CB -0.390 40.363 40.800 -0.078 0.000 0.965 169 D HN 0.495 nan 8.370 nan 0.000 0.505 170 G N 0.656 109.387 108.800 -0.115 0.000 2.159 170 G HA2 -0.362 3.598 3.960 0.001 0.000 0.256 170 G HA3 -0.362 3.598 3.960 0.001 0.000 0.256 170 G C 1.158 176.124 174.900 0.109 0.000 0.977 170 G CA 0.805 45.876 45.100 -0.048 0.000 0.652 170 G HN 0.669 nan 8.290 nan 0.000 0.531 171 S N -0.658 115.059 115.700 0.029 0.000 2.489 171 S HA 0.212 4.683 4.470 0.001 0.000 0.228 171 S C 1.198 175.838 174.600 0.066 0.000 0.995 171 S CA 0.406 58.628 58.200 0.036 0.000 0.934 171 S CB 0.165 63.363 63.200 -0.003 0.000 0.771 171 S HN 0.612 nan 8.310 nan 0.000 0.522 172 R N 1.643 122.192 120.500 0.081 0.000 2.543 172 R HA 0.303 4.644 4.340 0.001 0.000 0.277 172 R C -0.139 176.254 176.300 0.156 0.000 1.074 172 R CA -0.047 56.101 56.100 0.080 0.000 1.076 172 R CB 0.323 30.647 30.300 0.040 0.000 0.993 172 R HN 0.401 nan 8.270 nan 0.000 0.459 173 Q N 2.159 122.012 119.800 0.090 0.000 2.257 173 Q HA 0.362 4.702 4.340 0.001 0.000 0.262 173 Q C -2.230 173.814 176.000 0.075 0.000 0.997 173 Q CA -2.291 53.558 55.803 0.077 0.000 0.873 173 Q CB 1.350 30.096 28.738 0.014 0.000 1.312 173 Q HN 0.338 nan 8.270 nan 0.000 0.450 174 P HA -0.048 nan 4.420 nan 0.000 0.262 174 P C -0.292 177.022 177.300 0.023 0.000 1.182 174 P CA 0.333 63.464 63.100 0.052 0.000 0.761 174 P CB 0.437 32.161 31.700 0.040 0.000 0.795 175 S N 2.745 118.456 115.700 0.019 0.000 2.614 175 S HA 0.074 4.545 4.470 0.001 0.000 0.265 175 S C 1.233 175.834 174.600 0.001 0.000 1.303 175 S CA -0.417 57.788 58.200 0.009 0.000 1.000 175 S CB 0.691 63.896 63.200 0.008 0.000 0.935 175 S HN 0.307 nan 8.310 nan 0.000 0.551 176 Q N 1.104 120.904 119.800 -0.001 0.000 2.135 176 Q HA -0.132 4.208 4.340 0.001 0.000 0.204 176 Q C 2.035 178.032 176.000 -0.004 0.000 0.981 176 Q CA 1.935 57.735 55.803 -0.004 0.000 0.856 176 Q CB -0.634 28.102 28.738 -0.003 0.000 0.902 176 Q HN 0.882 nan 8.270 nan 0.000 0.425 177 E N 0.471 120.669 120.200 -0.003 0.000 2.077 177 E HA -0.192 4.159 4.350 0.001 0.000 0.193 177 E C 1.946 178.539 176.600 -0.011 0.000 0.989 177 E CA 0.964 57.360 56.400 -0.007 0.000 0.800 177 E CB -0.006 29.690 29.700 -0.007 0.000 0.746 177 E HN 0.491 nan 8.360 nan 0.000 0.452 178 E N 0.641 120.837 120.200 -0.007 0.000 2.077 178 E HA -0.153 4.197 4.350 0.001 0.000 0.193 178 E C 2.229 178.822 176.600 -0.011 0.000 0.989 178 E CA 0.718 57.115 56.400 -0.005 0.000 0.800 178 E CB -0.041 29.664 29.700 0.007 0.000 0.746 178 E HN 0.214 nan 8.360 nan 0.000 0.452 179 L N 0.631 121.845 121.223 -0.014 0.000 2.093 179 L HA -0.162 4.179 4.340 0.001 0.000 0.208 179 L C 2.504 179.360 176.870 -0.022 0.000 1.085 179 L CA 0.693 55.516 54.840 -0.029 0.000 0.755 179 L CB -0.262 41.781 42.059 -0.028 0.000 0.904 179 L HN 0.061 nan 8.230 nan 0.000 0.435 180 S N 0.171 115.867 115.700 -0.007 0.000 2.368 180 S HA -0.127 4.343 4.470 0.001 0.000 0.225 180 S C 1.949 176.571 174.600 0.037 0.000 1.030 180 S CA 1.275 59.482 58.200 0.012 0.000 0.999 180 S CB -0.232 62.972 63.200 0.007 0.000 0.844 180 S HN 0.293 nan 8.310 nan 0.000 0.459 181 I N 1.531 122.111 120.570 0.017 0.000 2.315 181 I HA -0.171 3.999 4.170 0.001 0.000 0.248 181 I C 2.606 178.765 176.117 0.069 0.000 1.117 181 I CA 1.003 62.328 61.300 0.041 0.000 1.404 181 I CB -0.411 37.581 38.000 -0.014 0.000 1.071 181 I HN 0.250 nan 8.210 nan 0.000 0.419 182 A N 0.887 123.701 122.820 -0.009 0.000 1.898 182 A HA -0.175 4.146 4.320 0.001 0.000 0.216 182 A C 2.414 179.941 177.584 -0.094 0.000 1.181 182 A CA 1.349 53.327 52.037 -0.097 0.000 0.620 182 A CB -0.497 18.395 19.000 -0.181 0.000 0.819 182 A HN 0.290 nan 8.150 nan 0.000 0.442 183 R N -2.121 118.352 120.500 -0.045 0.000 2.081 183 R HA -0.153 4.188 4.340 0.001 0.000 0.235 183 R C 2.158 178.459 176.300 0.002 0.000 1.131 183 R CA 1.632 57.711 56.100 -0.035 0.000 0.960 183 R CB -0.606 29.688 30.300 -0.011 0.000 0.856 183 R HN 0.691 nan 8.270 nan 0.000 0.436 184 Y N 2.046 122.330 120.300 -0.027 0.000 2.114 184 Y HA -0.360 4.191 4.550 0.001 0.000 0.282 184 Y C 2.604 178.535 175.900 0.052 0.000 1.165 184 Y CA 2.145 60.247 58.100 0.004 0.000 1.148 184 Y CB -0.371 38.079 38.460 -0.017 0.000 0.972 184 Y HN 0.092 nan 8.280 nan 0.000 0.504 185 Q N -0.329 119.452 119.800 -0.032 0.000 2.030 185 Q HA -0.159 4.181 4.340 0.001 0.000 0.204 185 Q C 2.491 178.433 176.000 -0.097 0.000 0.986 185 Q CA 1.999 57.785 55.803 -0.029 0.000 0.843 185 Q CB -0.776 28.007 28.738 0.074 0.000 0.904 185 Q HN 0.627 nan 8.270 nan 0.000 0.420 186 G N 0.570 109.299 108.800 -0.117 0.000 2.476 186 G HA2 -0.369 3.592 3.960 0.001 0.000 0.218 186 G HA3 -0.369 3.592 3.960 0.001 0.000 0.218 186 G C 1.216 176.044 174.900 -0.120 0.000 1.164 186 G CA 1.078 46.109 45.100 -0.114 0.000 0.768 186 G HN 0.597 nan 8.290 nan 0.000 0.560 187 E N -0.958 119.156 120.200 -0.144 0.000 2.047 187 E HA -0.190 4.160 4.350 0.001 0.000 0.191 187 E C 2.135 178.654 176.600 -0.135 0.000 0.987 187 E CA 0.883 57.207 56.400 -0.127 0.000 0.799 187 E CB -0.357 29.275 29.700 -0.114 0.000 0.752 187 E HN 0.451 nan 8.360 nan 0.000 0.449 188 Y N 0.935 120.981 120.300 -0.423 0.000 2.114 188 Y HA -0.213 4.338 4.550 0.001 0.000 0.284 188 Y C 2.080 177.872 175.900 -0.180 0.000 1.143 188 Y CA 1.574 59.449 58.100 -0.374 0.000 1.135 188 Y CB -0.662 37.410 38.460 -0.648 0.000 0.980 188 Y HN -0.064 nan 8.280 nan 0.000 0.499 189 V N 0.647 120.360 119.914 -0.334 0.000 2.343 189 V HA -0.321 3.800 4.120 0.001 0.000 0.247 189 V C 2.742 178.711 176.094 -0.207 0.000 1.051 189 V CA 1.897 64.006 62.300 -0.319 0.000 1.036 189 V CB -1.694 30.040 31.823 -0.150 0.000 0.654 189 V HN 0.558 nan 8.190 nan 0.000 0.451 190 A N 0.516 123.253 122.820 -0.138 0.000 1.908 190 A HA -0.121 4.199 4.320 0.001 0.000 0.218 190 A C 2.430 179.963 177.584 -0.086 0.000 1.181 190 A CA 2.033 54.016 52.037 -0.089 0.000 0.627 190 A CB -1.267 17.695 19.000 -0.064 0.000 0.818 190 A HN 0.536 nan 8.150 nan 0.000 0.445 191 G N -0.205 108.538 108.800 -0.095 0.000 2.446 191 G HA2 -0.192 3.769 3.960 0.001 0.000 0.217 191 G HA3 -0.192 3.769 3.960 0.001 0.000 0.217 191 G C 1.569 176.421 174.900 -0.080 0.000 1.168 191 G CA 1.068 46.132 45.100 -0.060 0.000 0.771 191 G HN 0.434 nan 8.290 nan 0.000 0.551 192 L N 0.660 121.784 121.223 -0.165 0.000 2.046 192 L HA -0.086 4.254 4.340 0.001 0.000 0.208 192 L C 3.425 180.233 176.870 -0.103 0.000 1.077 192 L CA 1.076 55.819 54.840 -0.163 0.000 0.747 192 L CB -0.353 41.530 42.059 -0.293 0.000 0.896 192 L HN 0.318 nan 8.230 nan 0.000 0.432 193 A N -0.576 122.186 122.820 -0.097 0.000 1.902 193 A HA -0.151 4.170 4.320 0.001 0.000 0.217 193 A C 2.315 179.878 177.584 -0.035 0.000 1.181 193 A CA 1.800 53.804 52.037 -0.055 0.000 0.623 193 A CB -0.785 18.190 19.000 -0.041 0.000 0.818 193 A HN 0.199 nan 8.150 nan 0.000 0.443 194 V N 0.027 119.920 119.914 -0.034 0.000 2.307 194 V HA -0.265 3.855 4.120 0.001 0.000 0.245 194 V C 2.428 178.512 176.094 -0.016 0.000 1.045 194 V CA 2.334 64.622 62.300 -0.020 0.000 1.024 194 V CB -0.694 31.119 31.823 -0.017 0.000 0.651 194 V HN 0.548 nan 8.190 nan 0.000 0.449 195 K N -0.178 120.210 120.400 -0.020 0.000 2.074 195 K HA -0.174 4.146 4.320 0.001 0.000 0.209 195 K C 1.981 178.575 176.600 -0.011 0.000 1.048 195 K CA 1.563 57.843 56.287 -0.012 0.000 0.926 195 K CB -0.275 32.219 32.500 -0.010 0.000 0.713 195 K HN 0.374 nan 8.250 nan 0.000 0.444 196 L N 0.221 121.433 121.223 -0.018 0.000 2.307 196 L HA -0.041 4.300 4.340 0.001 0.000 0.211 196 L C 1.462 178.327 176.870 -0.007 0.000 1.099 196 L CA 0.702 55.535 54.840 -0.013 0.000 0.816 196 L CB -0.009 42.039 42.059 -0.019 0.000 0.952 196 L HN 0.211 nan 8.230 nan 0.000 0.455 197 N N -0.721 117.973 118.700 -0.009 0.000 2.166 197 N HA 0.175 4.915 4.740 0.001 0.000 0.213 197 N C 0.707 176.213 175.510 -0.007 0.000 1.222 197 N CA 0.810 53.856 53.050 -0.006 0.000 0.900 197 N CB 1.671 40.155 38.487 -0.005 0.000 1.055 197 N HN 0.267 nan 8.380 nan 0.000 0.515 198 G N 0.000 108.796 108.800 -0.007 0.000 5.446 198 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 198 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 198 G CA 0.000 45.096 45.100 -0.006 0.000 0.502 198 G HN 0.000 nan 8.290 nan 0.000 0.925